methyl 4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate

C10H10O3S — CID 5274450

IUPACmethyl 4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate
SMILESCOC(=O)C1CCc2sccc2C1=O
InChIInChI=1S/C10H10O3S/c1-13-10(12)7-2-3-8-6(9(7)11)4-5-14-8/h4-5,7H,2-3H2,1H3
InChIKeyIRXRNQUMRJNRMZ-UHFFFAOYSA-N
MW210.25 g/mol
LogP1.67
Rot. Bonds1

About methyl 4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate

methyl 4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate (PubChem CID 5274450) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is methyl 4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate
PubChem CID5274450
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Namemethyl 4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate
SMILESCOC(=O)C1CCc2sccc2C1=O
InChIInChI=1S/C10H10O3S/c1-13-10(12)7-2-3-8-6(9(7)11)4-5-14-8/h4-5,7H,2-3H2,1H3
InChIKeyIRXRNQUMRJNRMZ-UHFFFAOYSA-N
XLogP1.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate?
The IUPAC name of methyl 4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate (CID 5274450) is methyl 4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate.
What is the SMILES notation for methyl 4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate?
The canonical SMILES for methyl 4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate is COC(=O)C1CCc2sccc2C1=O.
What is the InChIKey of methyl 4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate?
The InChIKey is IRXRNQUMRJNRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-13-10(12)7-2-3-8-6(9(7)11)4-5-14-8/h4-5,7H,2-3H2,1H3.
What are the key properties of methyl 4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate?
methyl 4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate has a molecular weight of 210.25 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate is sourced from PubChem (CID 5274450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).